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LucaBrugnoliLucaBrugnoli
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Add WiSE electrolyte benchmark (density, X-ray S(q), Li-O RDF)
Three sub-benchmarks for 21 m LiTFSI/H2O with 6 MLIP models (matpes-r2scan, mace-mpa-0-medium, mace-omat-0-medium, mace-mp-0b3, mace-mh-1-omat, mace-mh-1-omol): - NPT density vs Gilbert et al. JCED 2017 - X-ray structure factor S(q) vs SAXS experiment - Li-O RDF coordination numbers vs Watanabe et al. JPCB 2021
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‎ml_peg/analysis/wise_electrolytes/data/saxs_maginn.txt‎

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# 10.1021/acs.jpcb.1c02189
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# q / A-1 S(q)
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0.20849 -0.14530
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0.27792 -0.13506
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0.34735 -0.12067
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0.41678 -0.10336
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0.45728 -0.08727
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0.49200 -0.06776
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0.52671 -0.04801
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0.55178 -0.02997
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0.57493 -0.00949
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0.59036 0.01014
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0.61598 0.03412
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0.64243 0.06049
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0.65400 0.08160
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0.66557 0.10150
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0.67714 0.12052
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0.68293 0.13778
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0.69797 0.15855
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0.70800 0.17996
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0.72012 0.20988
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0.73170 0.24081
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0.74465 0.27042
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0.75484 0.30330
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0.73500 0.28700
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0.76641 0.34761
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0.76586 0.32650
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0.77798 0.38731
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0.77550 0.36819
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0.79286 0.42909
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0.78708 0.40842
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0.80113 0.46380
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0.78129 0.44792
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0.81022 0.50741
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0.81215 0.48840
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0.82427 0.56746
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0.82526 0.54096
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0.81601 0.52692
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0.83584 0.62473
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0.83336 0.60080
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0.81601 0.59129
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0.84741 0.67948
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0.84493 0.65675
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0.82758 0.64688
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0.85899 0.73424
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0.85651 0.71161
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0.83915 0.70247
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0.87001 0.79805
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0.86808 0.77562
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0.86808 0.75989
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0.87965 0.86242
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0.88312 0.83911
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0.87386 0.82146
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0.89370 0.93738
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0.89122 0.91350
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0.88544 0.89753
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0.88544 0.88241
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0.90527 0.99757
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0.89701 0.97555
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0.89701 0.96141
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0.91436 1.05943
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0.90858 1.03504
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0.90858 1.01993
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0.92842 1.12024
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0.92015 1.09454
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0.92015 1.07991
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0.93999 1.17479
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0.93172 1.15208
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0.92015 1.14135
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0.95156 1.21659
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0.94329 1.19840
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0.96258 1.25522
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0.95487 1.23790
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0.97470 1.28555
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0.98727 1.31134
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1.01272 1.33234
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1.05323 1.30934
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1.04744 1.33153
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1.06595 1.28501
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1.07637 1.26497
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1.08794 1.24156
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1.10067 1.21596
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1.11108 1.19365
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1.12150 1.17119
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1.13307 1.14808
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1.14580 1.12380
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1.15853 1.10039
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1.17010 1.07815
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1.18630 1.05913
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1.19980 1.03724
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1.23259 1.01286
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1.27226 0.99067
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1.34252 0.98092
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1.41195 0.97409
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1.46237 0.95577
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1.49874 0.93595
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1.51417 0.92045
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1.53577 0.90319
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1.54965 0.88446
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1.57395 0.86291
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1.59710 0.83755
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1.62024 0.81219
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1.64338 0.78586
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1.66653 0.76026
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1.69380 0.73737
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1.71667 0.71637
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1.75332 0.69589
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1.79299 0.67865
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1.86325 0.66980
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1.93846 0.67614
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1.99748 0.69413
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2.04261 0.71832
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2.07154 0.73685
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2.09468 0.75441
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2.12554 0.77245
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2.14868 0.79293
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2.17183 0.81439
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2.19497 0.83584
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2.21040 0.85462
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2.23354 0.87558
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2.26247 0.90216
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2.27983 0.92593
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2.30297 0.94776
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2.33190 0.97567
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2.35697 1.00091
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2.37587 1.01876
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2.39555 1.03748
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2.42448 1.05796
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2.46498 1.08027
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2.52284 1.09893
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2.59227 1.09722
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2.64665 1.08137
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2.68484 1.06363
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2.72534 1.04480
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2.76502 1.02682
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2.79477 1.01056
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2.82949 0.99506
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2.86420 0.97750
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2.89892 0.95995
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2.93859 0.94156
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2.96835 0.92630
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3.00885 0.90893
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3.05513 0.88918
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3.10060 0.87154
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3.15019 0.85357
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3.19400 0.83804
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3.25764 0.82126
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3.29236 0.80890
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3.34443 0.79342
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3.40807 0.77854
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3.47172 0.76148
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3.54115 0.74636
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3.61058 0.73295
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3.68001 0.72198
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3.74944 0.71491
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3.81887 0.71076
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3.88830 0.71101
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3.95773 0.71539
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4.02716 0.72612
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4.09080 0.74051
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4.14866 0.75709
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4.19660 0.77541
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4.23958 0.79547
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4.27132 0.81512
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4.30901 0.83455
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4.34075 0.85491
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4.37431 0.87607
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4.40787 0.89792
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4.43217 0.91752
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4.46303 0.93459
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4.48617 0.95214
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4.50932 0.97019
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4.53246 0.98921
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4.55560 1.00822
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4.57875 1.02724
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4.60189 1.04724
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4.62503 1.06698
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4.64818 1.08747
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4.66708 1.10595
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4.69446 1.12623
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4.71761 1.14476
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4.74075 1.16305
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4.76389 1.18231
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4.78511 1.20279
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4.80825 1.22298
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4.83718 1.24193
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4.86611 1.26180
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4.90083 1.28374
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4.93554 1.30447
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4.97604 1.32440
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5.02150 1.34407
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5.08019 1.36420
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5.14962 1.37444
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5.21905 1.37225
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5.28269 1.36225
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5.34055 1.34558
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5.38105 1.32586
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5.42155 1.30788
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5.45627 1.29057
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5.49098 1.27301
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5.52570 1.25546
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5.56041 1.23717
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5.59513 1.21742
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5.62985 1.19694
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5.66456 1.17719
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5.69928 1.15671
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5.73399 1.13647
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5.76871 1.11721
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5.80342 1.09795
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5.83814 1.07991
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5.87285 1.06235
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5.90757 1.04650
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5.94724 1.02975
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5.99353 1.01199
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6.06379 0.99359
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6.13322 0.97799
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6.20265 0.96604
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6.27208 0.96043
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6.34151 0.95726
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6.41094 0.95775
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6.48037 0.96043
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6.54980 0.96507
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6.61923 0.97043
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6.68866 0.97458
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6.75809 0.97897
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6.89695 0.98287
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7.03581 0.98067
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7.10524 0.97823
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7.24410 0.97238
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7.31353 0.96872
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7.45239 0.96287
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7.52182 0.96043
237+
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7.66068 0.95629
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7.73011 0.95434
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7.86898 0.95214
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8.00784 0.95214
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8.07727 0.95263
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8.14670 0.95385
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8.21613 0.95653
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8.28556 0.96019
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8.63271 0.98896
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8.70214 0.99530
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8.77157 1.00262
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8.84100 1.00944
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8.91043 1.01603
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8.97986 1.02432
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9.04929 1.03261
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9.11872 1.04163
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9.18815 1.05162
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9.25758 1.06284
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9.32701 1.07527
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9.39644 1.08747
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9.46587 1.10088
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9.53530 1.11404
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9.60473 1.12745
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9.67417 1.14038
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9.74360 1.15305
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9.81303 1.16329
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9.88246 1.17158
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9.95189 1.17646
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10.02132 1.18061
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10.09075 1.17987
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10.16018 1.17670
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10.22961 1.16890
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10.29904 1.15744
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10.36847 1.14184
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10.43211 1.12584
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10.48997 1.10917
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10.54204 1.08887
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10.60238 1.06946
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10.65583 1.05065
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10.70488 1.03288
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10.76046 1.01389
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10.81629 0.99652
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10.87184 0.98043
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10.92970 0.96346
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10.99334 0.94776
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11.06277 0.93240
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11.13220 0.92069
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11.20163 0.91265
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11.27106 0.90557
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11.34049 0.90314
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11.40992 0.90289
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11.47936 0.90411
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11.54879 0.90704
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11.68765 0.91703
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11.75708 0.92362
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11.82651 0.92996
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11.89594 0.93678

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